N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine

C23H16Cl2F3N3S — CID 118586280

IUPACN-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCN(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C23H16Cl2F3N3S/c1-30(16-9-10-18(24)19(25)11-16)22-12-29-23(31(22)15-7-5-14(26)6-8-15)32-13-17-20(27)3-2-4-21(17)28/h2-12H,13H2,1H3
InChIKeyOTECHJIJAUHLNR-UHFFFAOYSA-N
MW494.37 g/mol
LogP7.66
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine

N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (PubChem CID 118586280) has the molecular formula C23H16Cl2F3N3S and a molecular weight of 494.37 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
PubChem CID118586280
Molecular FormulaC23H16Cl2F3N3S
Molecular Weight494.37 g/mol
Exact Mass493.04
IUPAC NameN-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCN(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C23H16Cl2F3N3S/c1-30(16-9-10-18(24)19(25)11-16)22-12-29-23(31(22)15-7-5-14(26)6-8-15)32-13-17-20(27)3-2-4-21(17)28/h2-12H,13H2,1H3
InChIKeyOTECHJIJAUHLNR-UHFFFAOYSA-N
XLogP7.66
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (CID 118586280) is N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is CN(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The InChIKey is OTECHJIJAUHLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3S/c1-30(16-9-10-18(24)19(25)11-16)22-12-29-23(31(22)15-7-5-14(26)6-8-15)32-13-17-20(27)3-2-4-21(17)28/h2-12H,13H2,1H3.
What are the key properties of N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine has a molecular weight of 494.37 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118586280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).